Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110008 |
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Identification |
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Name: |
2-hydroxy-5-carboxymethylmuconate semialdehyde |
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Description: | Dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. |
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Structure |
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Synonyms: | -
2-hydroxy-5-carboxymethyl-cis,cis-muconate 6-semialdehyde
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2-hydroxy-5-carboxymethylmuconate 6-semialdehyde
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5-carboxymethyl-2-hydroxymuconate 6-semialdehyde
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5-carboxymethyl-2-hydroxymuconate semialdehyde
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Chemical Formula: |
C8H6O6
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Average Molecular Weight: |
198.13 |
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Monoisotopic Molecular
Weight: |
200.0320879894 |
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InChI Key: |
NLXIEJRQAIHYPN-SOSXVSKCSA-L |
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InChI: |
InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2+ |
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CAS
number: |
Not Available |
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IUPAC Name: | 5-formyl-2-hydroxyhepta-2,4-dienedioate |
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Traditional IUPAC Name: |
Not Available |
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SMILES: | C(=O)C(=CC=C(C([O-])=O)O)CC([O-])=O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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Kingdom |
Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class |
Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent |
Medium-chain fatty acids |
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Alternative Parents |
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Substituents |
- Medium-chain fatty acid
- Branched fatty acid
- Hydroxy fatty acid
- Dicarboxylic acid or derivatives
- Unsaturated fatty acid
- Alpha,beta-unsaturated aldehyde
- Enal
- Carboxylic acid derivative
- Carboxylic acid
- Enol
- Hydrocarbon derivative
- Aldehyde
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organic anion
- Aliphatic acyclic compound
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Molecular Framework |
Aliphatic acyclic compounds |
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External Descriptors |
- a small molecule (CPD-783)
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Physical Properties |
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State: |
Not Available |
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Charge: | -2 |
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Melting point: |
Not Available |
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Experimental Properties: |
Not Available |
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Predicted Properties |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
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Spectra |
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Spectra: |
Not Available |
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References |
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References: |
Not Available |
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Synthesis Reference: |
Not Available |
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Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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External Links: |
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